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NCID-ZINC01557431

 MMsINC code: MMs02220621
Type: Ionized
Formula: C8H9O7-3
SMILES:   O(CC(C(C(=O)[O-])C(=O)[O-])CC(=O)[O-])C
InChI:   InChI=1/C8H12O7/c1-15-3-4(2-5(9)10)6(7(11)12)8(13)14/h4,6H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=49.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.153 g/mol  logS: -0.21678  SlogP: -4.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234518  Sterimol/B1: 3.27218  Sterimol/B2: 3.77953  Sterimol/B3: 4.56759
  Sterimol/B4: 5.64457  Sterimol/L: 9.94449 
 
 Surface and Volume Properties
  Accessible surface: 383.785  Positive charged surface: 189.12  Negative charged surface: 194.666  Volume: 178.625
  Hydrophobic surface: 141.324  Hydrophilic surface: 242.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02220620
NCID-ZINC01557431